1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone

C18H16F6N2O3S2 — CID 24687380

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F6N2O3S2/c19-17(20,21)13-8-14(18(22,23)24)10-15(9-13)31(28,29)26-4-2-25(3-5-26)16(27)7-12-1-6-30-11-12/h1,6,8-11H,2-5,7H2
InChIKeyRQNMAJNUILFJDY-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.86
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone

1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 24687380) has the molecular formula C18H16F6N2O3S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
PubChem CID24687380
Molecular FormulaC18H16F6N2O3S2
Molecular Weight486.46 g/mol
Exact Mass486.05
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F6N2O3S2/c19-17(20,21)13-8-14(18(22,23)24)10-15(9-13)31(28,29)26-4-2-25(3-5-26)16(27)7-12-1-6-30-11-12/h1,6,8-11H,2-5,7H2
InChIKeyRQNMAJNUILFJDY-UHFFFAOYSA-N
XLogP3.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 1262775
1-(Phenylsulfonyl)-4-(2-thienylacetyl)piperazine
CID 2225174
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 4850276
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8933943
[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9369441
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 9496225
1-[4-(4-Propan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 24979939
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 25163198
1-(Benzylsulfonyl)-4-(2-thienylcarbonyl)piperazine
CID 1151563
1-[(4-Fluorophenyl)sulfonyl]-4-(thien-2-ylacetyl)piperazine
CID 4410795
N-ethyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 9467000
(4-(Mesitylsulfonyl)piperazin-1-yl)(thiophen-2-yl)methanone
CID 1179346

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone (CID 24687380) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is RQNMAJNUILFJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S2/c19-17(20,21)13-8-14(18(22,23)24)10-15(9-13)31(28,29)26-4-2-25(3-5-26)16(27)7-12-1-6-30-11-12/h1,6,8-11H,2-5,7H2.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 486.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 24687380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).